data_IZ1 # _chem_comp.id IZ1 _chem_comp.name "N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C27 H23 F3 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 604.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZ1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2VEU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal IZ1 C1 C1 C 0 1 N N S 19.607 16.560 82.417 19.607 16.560 82.417 C1 IZ1 1 IZ1 C2 C2 C 0 1 N N N 20.899 17.163 81.925 20.899 17.163 81.925 C2 IZ1 2 IZ1 C3 C3 C 0 1 N N N 22.052 16.356 82.413 22.052 16.356 82.413 C3 IZ1 3 IZ1 N4 N4 N 0 1 N N N 21.744 15.113 82.806 21.744 15.113 82.806 N4 IZ1 4 IZ1 S5 S5 S 0 1 N N N 19.947 14.803 82.619 19.947 14.803 82.619 S5 IZ1 5 IZ1 O6 O6 O 0 1 N N N 19.248 14.287 84.043 19.248 14.287 84.043 O6 IZ1 6 IZ1 O7 O7 O 0 1 N N N 19.522 13.849 81.269 19.522 13.849 81.269 O7 IZ1 7 IZ1 O9 O9 O 0 1 N N N 23.208 16.765 82.443 23.208 16.765 82.443 O9 IZ1 8 IZ1 C11 C11 C 0 1 Y N N 18.430 16.813 81.495 18.430 16.813 81.495 C11 IZ1 9 IZ1 C12 C12 C 0 1 Y N N 18.625 16.822 80.036 18.625 16.822 80.036 C12 IZ1 10 IZ1 C13 C13 C 0 1 Y N N 17.492 17.097 79.149 17.492 17.097 79.149 C13 IZ1 11 IZ1 C14 C14 C 0 1 Y N N 16.165 17.359 79.720 16.165 17.359 79.720 C14 IZ1 12 IZ1 C15 C15 C 0 1 Y N N 15.969 17.347 81.180 15.969 17.347 81.180 C15 IZ1 13 IZ1 C16 C16 C 0 1 Y N N 17.099 17.074 82.061 17.099 17.074 82.061 C16 IZ1 14 IZ1 C21 C21 C 0 1 N N N 15.002 17.626 78.816 15.002 17.626 78.816 C21 IZ1 15 IZ1 C23 C23 C 0 1 Y N N 16.596 21.922 78.544 16.596 21.922 78.544 C23 IZ1 16 IZ1 C4 C4 C 0 1 Y N N 16.242 21.552 77.185 16.242 21.552 77.185 C4 IZ1 17 IZ1 N11 N11 N 0 1 Y N N 15.936 21.013 79.401 15.936 21.013 79.401 N11 IZ1 18 IZ1 C25 C25 C 0 1 Y N N 15.206 20.120 78.592 15.206 20.120 78.592 C25 IZ1 19 IZ1 N13 N13 N 0 1 Y N N 15.384 20.431 77.224 15.384 20.431 77.224 N13 IZ1 20 IZ1 C17 C17 C 0 1 Y N N 19.200 25.196 79.977 19.200 25.196 79.977 C17 IZ1 21 IZ1 C19 C19 C 0 1 Y N N 18.497 24.320 80.939 18.497 24.320 80.939 C19 IZ1 22 IZ1 C20 C20 C 0 1 Y N N 17.632 23.230 80.448 17.632 23.230 80.448 C20 IZ1 23 IZ1 C27 C27 C 0 1 Y N N 17.466 23.014 78.994 17.466 23.014 78.994 C27 IZ1 24 IZ1 C5 C5 C 0 1 Y N N 18.168 23.893 78.034 18.168 23.893 78.034 C5 IZ1 25 IZ1 C6 C6 C 0 1 Y N N 19.034 24.981 78.527 19.034 24.981 78.527 C6 IZ1 26 IZ1 C22 C22 C 0 1 N N S 14.329 18.965 79.093 14.329 18.965 79.093 C22 IZ1 27 IZ1 N45 N45 N 0 1 N N N 13.052 18.948 78.383 13.052 18.948 78.383 N45 IZ1 28 IZ1 S1 S1 S 0 1 N N N 11.856 20.103 78.739 11.856 20.103 78.739 S1 IZ1 29 IZ1 O1 O1 O 0 1 N N N 10.486 19.132 78.271 10.486 19.132 78.271 O1 IZ1 30 IZ1 O2 O2 O 0 1 N N N 11.818 20.481 80.418 11.818 20.481 80.418 O2 IZ1 31 IZ1 C18 C18 C 0 1 N N N 11.522 21.698 73.748 11.522 21.698 73.748 C18 IZ1 32 IZ1 C24 C24 C 0 1 Y N N 11.955 22.018 75.114 11.955 22.018 75.114 C24 IZ1 33 IZ1 C26 C26 C 0 1 Y N N 12.712 23.252 75.375 12.712 23.252 75.375 C26 IZ1 34 IZ1 C7 C7 C 0 1 Y N N 11.629 21.112 76.215 11.629 21.112 76.215 C7 IZ1 35 IZ1 C8 C8 C 0 1 Y N N 12.058 21.437 77.576 12.058 21.437 77.576 C8 IZ1 36 IZ1 C9 C9 C 0 1 Y N N 12.810 22.666 77.841 12.810 22.666 77.841 C9 IZ1 37 IZ1 C10 C10 C 0 1 Y N N 13.138 23.573 76.739 13.138 23.573 76.739 C10 IZ1 38 IZ1 F3 F3 F 0 1 N N N 10.738 20.439 73.562 10.738 20.439 73.562 F3 IZ1 39 IZ1 F1 F1 F 0 1 N N N 12.700 21.564 72.828 12.700 21.564 72.828 F1 IZ1 40 IZ1 F2 F2 F 0 1 N N N 10.563 22.733 73.210 10.563 22.733 73.210 F2 IZ1 41 IZ1 H1 H1 H 0 1 N N N 19.298 17.030 83.362 19.298 17.030 83.362 H1 IZ1 42 IZ1 H2C1 1H2C H 0 0 N N N 20.901 17.173 80.825 20.901 17.173 80.825 H2C1 IZ1 43 IZ1 H2C2 2H2C H 0 0 N N N 20.988 18.191 82.307 20.988 18.191 82.307 H2C2 IZ1 44 IZ1 H4 H4 H 0 1 N N N 22.403 14.446 83.153 22.403 14.446 83.153 H4 IZ1 45 IZ1 H12 H12 H 0 1 N N N 19.602 16.626 79.620 19.602 16.626 79.620 H12 IZ1 46 IZ1 H16 H16 H 0 1 N N N 16.957 17.064 83.132 16.957 17.064 83.132 H16 IZ1 47 IZ1 H13 H13 H 0 1 N N N 17.632 17.107 78.078 17.632 17.107 78.078 H13 IZ1 48 IZ1 H15 H15 H 0 1 N N N 14.992 17.540 81.597 14.991 17.540 81.597 H15 IZ1 49 IZ1 H211 1H21 H 0 0 N N N 15.365 17.630 77.778 15.365 17.629 77.778 H211 IZ1 50 IZ1 H212 2H21 H 0 0 N N N 14.256 16.837 78.994 14.256 16.837 78.994 H212 IZ1 51 IZ1 H22 H22 H 0 1 N N N 14.178 19.114 80.172 14.178 19.114 80.172 H22 IZ1 52 IZ1 HA HA H 0 1 N N N 16.580 22.053 76.290 16.580 22.053 76.290 HA IZ1 53 IZ1 HB HB H 0 1 N N N 14.983 19.954 76.442 14.983 19.954 76.442 HB IZ1 54 IZ1 H17 H17 H 0 1 N N N 19.835 25.993 80.336 19.835 25.993 80.336 H17 IZ1 55 IZ1 H19 H19 H 0 1 N N N 18.617 24.478 82.001 18.617 24.478 82.001 H19 IZ1 56 IZ1 H6 H6 H 0 1 N N N 19.547 25.621 77.825 19.547 25.621 77.825 H6 IZ1 57 IZ1 H20 H20 H 0 1 N N N 17.120 22.589 81.151 17.120 22.590 81.151 H20 IZ1 58 IZ1 H5 H5 H 0 1 N N N 18.047 23.738 76.972 18.047 23.739 76.972 H5 IZ1 59 IZ1 H45 H45 H 0 1 N N N 13.273 19.069 77.415 13.273 19.069 77.415 H45 IZ1 60 IZ1 H26 H26 H 0 1 N N N 12.953 23.920 74.562 12.953 23.920 74.562 H26 IZ1 61 IZ1 H7 H7 H 0 1 N N N 11.073 20.206 76.024 11.073 20.206 76.024 H7 IZ1 62 IZ1 H10 H10 H 0 1 N N N 13.694 24.479 76.932 13.694 24.479 76.932 H10 IZ1 63 IZ1 H9 H9 H 0 1 N N N 13.122 22.903 78.847 13.122 22.903 78.848 H9 IZ1 64 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal IZ1 C1 C2 SING N N 1 IZ1 C1 S5 SING N N 2 IZ1 C1 C11 SING N N 3 IZ1 C2 C3 SING N N 4 IZ1 C3 N4 SING N N 5 IZ1 C3 O9 DOUB N N 6 IZ1 N4 S5 SING N N 7 IZ1 S5 O6 DOUB N N 8 IZ1 S5 O7 DOUB N N 9 IZ1 C11 C12 SING Y N 10 IZ1 C11 C16 DOUB Y N 11 IZ1 C12 C13 DOUB Y N 12 IZ1 C13 C14 SING Y N 13 IZ1 C14 C15 DOUB Y N 14 IZ1 C14 C21 SING N N 15 IZ1 C15 C16 SING Y N 16 IZ1 C21 C22 SING N N 17 IZ1 C23 C4 DOUB Y N 18 IZ1 C23 N11 SING Y N 19 IZ1 C23 C27 SING Y N 20 IZ1 C4 N13 SING Y N 21 IZ1 N11 C25 DOUB Y N 22 IZ1 C25 N13 SING Y N 23 IZ1 C25 C22 SING N N 24 IZ1 C17 C19 SING Y N 25 IZ1 C17 C6 DOUB Y N 26 IZ1 C19 C20 DOUB Y N 27 IZ1 C20 C27 SING Y N 28 IZ1 C27 C5 DOUB Y N 29 IZ1 C5 C6 SING Y N 30 IZ1 C22 N45 SING N N 31 IZ1 N45 S1 SING N N 32 IZ1 S1 O1 DOUB N N 33 IZ1 S1 O2 DOUB N N 34 IZ1 S1 C8 SING N N 35 IZ1 C18 C24 SING N N 36 IZ1 C18 F3 SING N N 37 IZ1 C18 F1 SING N N 38 IZ1 C18 F2 SING N N 39 IZ1 C24 C26 SING Y N 40 IZ1 C24 C7 DOUB Y N 41 IZ1 C26 C10 DOUB Y N 42 IZ1 C7 C8 SING Y N 43 IZ1 C8 C9 DOUB Y N 44 IZ1 C9 C10 SING Y N 45 IZ1 C1 H1 SING N N 46 IZ1 C2 H2C1 SING N N 47 IZ1 C2 H2C2 SING N N 48 IZ1 N4 H4 SING N N 49 IZ1 C12 H12 SING N N 50 IZ1 C16 H16 SING N N 51 IZ1 C13 H13 SING N N 52 IZ1 C15 H15 SING N N 53 IZ1 C21 H211 SING N N 54 IZ1 C21 H212 SING N N 55 IZ1 C22 H22 SING N N 56 IZ1 C4 HA SING N N 57 IZ1 N13 HB SING N N 58 IZ1 C17 H17 SING N N 59 IZ1 C19 H19 SING N N 60 IZ1 C6 H6 SING N N 61 IZ1 C20 H20 SING N N 62 IZ1 C5 H5 SING N N 63 IZ1 N45 H45 SING N N 64 IZ1 C26 H26 SING N N 65 IZ1 C7 H7 SING N N 66 IZ1 C10 H10 SING N N 67 IZ1 C9 H9 SING N N 68 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor IZ1 SMILES ACDLabs 10.04 "O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2)cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5" IZ1 SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5" IZ1 SMILES CACTVS 3.341 "FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5" IZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F" IZ1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F" IZ1 InChI InChI 1.03 "InChI=1S/C27H23F3N4O5S2/c28-27(29,30)20-7-4-8-21(14-20)40(36,37)33-22(26-31-16-23(32-26)18-5-2-1-3-6-18)13-17-9-11-19(12-10-17)24-15-25(35)34-41(24,38)39/h1-12,14,16,22,24,33H,13,15H2,(H,31,32)(H,34,35)/t22-,24-/m0/s1" IZ1 InChIKey InChI 1.03 WAMRMRXFJBBXMX-UPVQGACJSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier IZ1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide" IZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IZ1 "Create component" 2007-10-27 EBI IZ1 "Modify aromatic_flag" 2011-06-04 RCSB IZ1 "Modify descriptor" 2011-06-04 RCSB #